2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide

C18H21N5O4S — CID 135887606

About 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide

2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide (PubChem CID 135887606) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
• PubChem CID: 135887606
• Molecular Formula: C18H21N5O4S
• Molecular Weight: 403.46 g/mol
• Exact Mass: 403.13
• IUPAC Name: 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
• SMILES: CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CN1C(=O)NC2(CCCCC2)C1=O
• InChI: InChI=1S/C18H21N5O4S/c1-22(9-12-19-11-5-8-28-14(11)15(25)20-12)13(24)10-23-16(26)18(21-17(23)27)6-3-2-4-7-18/h5,8H,2-4,6-7,9-10H2,1H3,(H,21,27)(H,19,20,25)
• InChIKey: XKDBWWNDYZTHBZ-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 115.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.46
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide?

The IUPAC name of 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide (CID 135887606) is 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide.

What is the SMILES notation for 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide?

The canonical SMILES for 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide is CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CN1C(=O)NC2(CCCCC2)C1=O.

What is the InChIKey of 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide?

The InChIKey is XKDBWWNDYZTHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-22(9-12-19-11-5-8-28-14(11)15(25)20-12)13(24)10-23-16(26)18(21-17(23)27)6-3-2-4-7-18/h5,8H,2-4,6-7,9-10H2,1H3,(H,21,27)(H,19,20,25).

What are the key properties of 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide?

2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide has a molecular weight of 403.46 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide is sourced from PubChem (CID 135887606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).